N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 527419
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O3S/c1-10-4-5-11(2)15-14(10)12(3)16(19-15)17(20)18-8-13-6-7-23(21,22)9-13/h4-5,13,19H,6-9H2,1-3H3,(H,18,20)
• InChIKey: BBATYASVZIJHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.239481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5042214
• LogD (pH = 7.4): 1.5042216
• Log P: 1.5042217
• 摩尔折射率: 92.0689 cm^3
• 极化性: 36.31279 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3